N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine

C25H25ClF3N3 — CID 67532164

IUPACN-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCN(c1ccc(C(F)(F)F)cn1)C(Cc1ccccc1)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N3/c1-32(24-12-9-19(14-31-24)25(27,28)29)23(13-17-5-3-2-4-6-17)22-16-30-15-21(22)18-7-10-20(26)11-8-18/h2-12,14,21-23,30H,13,15-16H2,1H3/t21-,22+,23?/m1/s1
InChIKeyILXKDEMOXZHJCH-AXWGZAFASA-N
MW459.94 g/mol
LogP5.80
Rot. Bonds6

About N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine

N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 67532164) has the molecular formula C25H25ClF3N3 and a molecular weight of 459.94 g/mol. Its IUPAC name is N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID67532164
Molecular FormulaC25H25ClF3N3
Molecular Weight459.94 g/mol
Exact Mass459.17
IUPAC NameN-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCN(c1ccc(C(F)(F)F)cn1)C(Cc1ccccc1)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N3/c1-32(24-12-9-19(14-31-24)25(27,28)29)23(13-17-5-3-2-4-6-17)22-16-30-15-21(22)18-7-10-20(26)11-8-18/h2-12,14,21-23,30H,13,15-16H2,1H3/t21-,22+,23?/m1/s1
InChIKeyILXKDEMOXZHJCH-AXWGZAFASA-N
XLogP5.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 67532164) is N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine is CN(c1ccc(C(F)(F)F)cn1)C(Cc1ccccc1)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ILXKDEMOXZHJCH-AXWGZAFASA-N. The full InChI is InChI=1S/C25H25ClF3N3/c1-32(24-12-9-19(14-31-24)25(27,28)29)23(13-17-5-3-2-4-6-17)22-16-30-15-21(22)18-7-10-20(26)11-8-18/h2-12,14,21-23,30H,13,15-16H2,1H3/t21-,22+,23?/m1/s1.
What are the key properties of N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine?
N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 459.94 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 67532164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).